学科分类
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1 个结果
  • 简介:Thestructural,electronic,andelasticpropertiesofZnSe1-xSxforthezincblendestructureshavebeenstudiedbyusingthedensityfunctionaltheory.Thecalculationswereperformedusingtheplanewavepseudopotentialmethod,asimplementedinQuantumESPRESSO.Theexchange-correlationpotentialistreatedwiththelocaldensityapproximationpz-LDAfortheseproperties.Moreover,LDA+Uapproximationisemployedtotreatthe"d"orbitalelectronsproperly.AcomparativestudyofthebandgapcalculatedwithinbothLDAandLDA+Uschemesispresented.Theanalysisofresultsshowconsiderableimprovementinthecalculationofbandgap.Theinclusionofcompositionaldisorderincreasesthevaluesofallelasticconstants.Inthisstudy,itisfoundthatelasticconstantsC11,C12,andC44aremainlyinfluencedbythecompositionaldisorder.Theobtainedresultsareingoodagreementwithliterature.

  • 标签: 闪锌矿结构 弹性性能 电子 ZNSE 半导体 缺陷